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Tl14HgBi

Alexandria ALEX

Alex-ID: agm005778238 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tl14HgBi
Alex-ID
agm005778238
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
491.49
ų
Cell a
6.8364
Å
Cell b
6.8364
Å
Cell c
10.5161
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl14HgBi
Tl
14.00 · 87.5%
Hg
1.00 · 6.3%
Bi
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
0.0081
eV/atom
Corrected total energy
-37.2407
eV
Raw total energy
-37.2407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Tl7Bi Tl4Hg3 Tl

Computed at

2023-07-18 18:21:04.093840

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005778238).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005778238
data_agm005778238
_cell_length_a     6.83642
_cell_length_b     6.83642
_cell_length_c     10.51611
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00528
_cell_volume       491.48713
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tl1 Tl 0.87500 0.87500 0.00000 1.00000
  Tl2 Tl 0.37500 0.37500 0.00000 1.00000
  Tl3 Tl 0.87500 0.37501 0.50000 1.00000
  Tl4 Tl 0.87500 0.37500 0.00000 1.00000
  Tl5 Tl 0.37501 0.87500 0.50000 1.00000
  Tl6 Tl 0.37500 0.87500 0.00000 1.00000
  Tl7 Tl 0.62424 0.12576 0.25313 1.00000
  Tl8 Tl 0.62424 0.12576 0.74687 1.00000
  Tl9 Tl 0.12576 0.62424 0.25313 1.00000
  Tl10 Tl 0.12576 0.62424 0.74687 1.00000
  Tl11 Tl 0.62420 0.62420 0.25313 1.00000
  Tl12 Tl 0.62420 0.62420 0.74687 1.00000
  Tl13 Tl 0.12580 0.12580 0.25314 1.00000
  Tl14 Tl 0.12580 0.12580 0.74686 1.00000
  Hg1 Hg 0.87499 0.87499 0.50000 1.00000
  Bi1 Bi 0.37500 0.37500 0.50000 1.00000
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